(2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane

C17H15BrF2O3 — CID 58247453

IUPAC(2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane
SMILESC[C@@]1(c2ccc(F)cc2F)OC[C@H](COc2ccc(Br)cc2)O1
InChIInChI=1S/C17H15BrF2O3/c1-17(15-7-4-12(19)8-16(15)20)22-10-14(23-17)9-21-13-5-2-11(18)3-6-13/h2-8,14H,9-10H2,1H3/t14-,17+/m0/s1
InChIKeyZCJJPZVDXHCTMA-WMLDXEAASA-N
MW385.20 g/mol
LogP4.39
Rot. Bonds4

About (2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane

(2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane (PubChem CID 58247453) has the molecular formula C17H15BrF2O3 and a molecular weight of 385.20 g/mol. Its IUPAC name is (2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name(2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane
PubChem CID58247453
Molecular FormulaC17H15BrF2O3
Molecular Weight385.20 g/mol
Exact Mass384.02
IUPAC Name(2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane
SMILESC[C@@]1(c2ccc(F)cc2F)OC[C@H](COc2ccc(Br)cc2)O1
InChIInChI=1S/C17H15BrF2O3/c1-17(15-7-4-12(19)8-16(15)20)22-10-14(23-17)9-21-13-5-2-11(18)3-6-13/h2-8,14H,9-10H2,1H3/t14-,17+/m0/s1
InChIKeyZCJJPZVDXHCTMA-WMLDXEAASA-N
XLogP4.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane?
The IUPAC name of (2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane (CID 58247453) is (2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane.
What is the SMILES notation for (2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane?
The canonical SMILES for (2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane is C[C@@]1(c2ccc(F)cc2F)OC[C@H](COc2ccc(Br)cc2)O1.
What is the InChIKey of (2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane?
The InChIKey is ZCJJPZVDXHCTMA-WMLDXEAASA-N. The full InChI is InChI=1S/C17H15BrF2O3/c1-17(15-7-4-12(19)8-16(15)20)22-10-14(23-17)9-21-13-5-2-11(18)3-6-13/h2-8,14H,9-10H2,1H3/t14-,17+/m0/s1.
What are the key properties of (2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane?
(2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane has a molecular weight of 385.20 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[(4-bromophenoxy)methyl]-2-(2,4-difluorophenyl)-2-methyl-1,3-dioxolane is sourced from PubChem (CID 58247453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).